Geometry Comparison
C4H5N ((E)-2-Butenenitrile)
distance is atom 8 (C) to atom 10 (C)
Experimental bond length is 1.432 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM3 |
1.421 |
| PM6 |
1.370 |
| composite |
G3 |
1.441 |
| G3B3 |
1.429 |
| CBS-Q |
1.442 |
Calculated bond length in Å
Methods with standard basis sets
|
|
STO-3G |
3-21G |
3-21G* |
6-31G |
6-31G* |
6-31G** |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
6-311+G(3df,2p) |
TZVP |
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
| hartree fock |
HF |
1.459 |
1.425 |
1.425 |
1.430 |
1.441 |
1.440 |
1.442 |
1.439 |
1.439 |
1.439 |
1.438 |
1.367 |
1.443 |
1.437 |
1.443 |
1.438 |
| density functional |
LSDA |
1.438 |
1.405 |
1.405 |
1.409 |
1.411 |
1.410 |
1.411 |
1.406 |
1.405 |
1.406 |
|
|
1.413 |
1.405 |
1.413 |
|
| SVWN |
|
1.348 |
|
|
1.411 |
|
1.352 |
|
|
|
|
|
|
|
|
|
| BLYP |
1.465 |
1.426 |
1.426 |
1.431 |
1.432 |
1.432 |
1.433 |
1.428 |
1.428 |
1.426 |
|
|
1.434 |
1.426 |
1.434 |
|
| B1B95 |
1.452 |
1.417 |
1.417 |
1.422 |
1.424 |
1.424 |
1.425 |
1.421 |
1.421 |
1.421 |
|
|
1.426 |
1.420 |
1.426 |
|
| B3LYP |
1.459 |
1.421 |
1.421 |
1.426 |
1.429 |
1.429 |
1.430 |
1.425 |
|
1.424 |
1.424 |
1.357 |
1.431 |
1.423 |
|
|
| B3LYPultrafine |
|
|
|
|
1.429 |
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.418 |
1.418 |
1.423 |
1.426 |
1.426 |
1.427 |
1.422 |
|
1.422 |
|
|
1.428 |
1.421 |
1.428 |
|
| mPW1PW91 |
|
1.417 |
|
1.422 |
1.425 |
1.425 |
1.426 |
1.422 |
1.422 |
1.422 |
|
|
1.427 |
|
1.426 |
|
| M06-2X |
|
|
|
|
1.362 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.422 |
|
|
1.426 |
1.426 |
1.427 |
1.423 |
1.423 |
1.423 |
1.422 |
|
1.428 |
1.422 |
|
|
| PBEPBEultrafine |
|
|
|
|
1.426 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.358 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.438 |
1.438 |
1.446 |
1.432 |
1.432 |
1.433 |
1.432 |
1.432 |
|
|
1.360 |
1.440 |
|
|
|
| MP2FU |
|
|
|
|
1.430 |
1.430 |
1.430 |
1.430 |
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
1.440 |
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.359 |
|
1.360 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.437 |
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.437 |
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.444 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.442 |
|
|
|
|
|
|
|
|
|
|
|
Calculated bond length in Å
Methods with effective core potentials (select basis sets)
|
|
CEP-31G |
CEP-31G* |
CEP-121G |
CEP-121G* |
LANL2DZ |
SDD |
| hartree fock |
HF |
1.457 |
1.462 |
1.449 |
1.453 |
1.440 |
1.440 |
| density functional |
B1B95 |
1.452 |
1.450 |
|
|
|
|
| B3LYP |
1.456 |
1.453 |
1.446 |
1.443 |
1.436 |
1.436 |
| Moller Plesset perturbation |
MP2FC |
1.478 |
1.457 |
1.467 |
1.447 |
1.460 |
1.460 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
